9-(naphthalen-2-ylmethyl)-1-(pyridin-2-yl)-9H-pyrido[3,4-b]indole

ID: ALA4778579

Chembl Id: CHEMBL4778579

PubChem CID: 147630103

Max Phase: Preclinical

Molecular Formula: C27H19N3

Molecular Weight: 385.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nccc3c4ccccc4n(Cc4ccc5ccccc5c4)c23)nc1

Standard InChI:  InChI=1S/C27H19N3/c1-2-8-21-17-19(12-13-20(21)7-1)18-30-25-11-4-3-9-22(25)23-14-16-29-26(27(23)30)24-10-5-6-15-28-24/h1-17H,18H2

Standard InChI Key:  GFNWFOGZRCWFBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778579

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 385.47

Molecular Weight (Monoisotopic): 385.1579

AlogP: 6.45

#Rotatable Bonds: 3

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.36

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 6

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.55

References

1. Lu X,Liu YC,Orvig C,Liang H,Chen ZF.  (2020)  Discovery of a Copper-Based Mcl-1 Inhibitor as an Effective Antitumor Agent.,  63  (17): [PMID:32794745] [10.1021/acs.jmedchem.9b02047]

Source

Source(1):

• Scientific Literature